1,4-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperazin-1-ium

C15H25N2O+ — CID 21333634

IUPAC1,4-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperazin-1-ium
SMILESCc1cccc(OCC[N+]2(C)CCN(C)CC2)c1
InChIInChI=1S/C15H25N2O/c1-14-5-4-6-15(13-14)18-12-11-17(3)9-7-16(2)8-10-17/h4-6,13H,7-12H2,1-3H3/q+1
InChIKeyPSXKATIIGRCKER-UHFFFAOYSA-N
MW249.38 g/mol
LogP1.77
Rot. Bonds4

About 1,4-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperazin-1-ium

1,4-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperazin-1-ium (PubChem CID 21333634) has the molecular formula C15H25N2O+ and a molecular weight of 249.38 g/mol. Its IUPAC name is 1,4-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperazin-1-ium.

Molecular Properties

Compound Name1,4-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperazin-1-ium
PubChem CID21333634
Molecular FormulaC15H25N2O+
Molecular Weight249.38 g/mol
Exact Mass249.20
IUPAC Name1,4-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperazin-1-ium
SMILESCc1cccc(OCC[N+]2(C)CCN(C)CC2)c1
InChIInChI=1S/C15H25N2O/c1-14-5-4-6-15(13-14)18-12-11-17(3)9-7-16(2)8-10-17/h4-6,13H,7-12H2,1-3H3/q+1
InChIKeyPSXKATIIGRCKER-UHFFFAOYSA-N
XLogP1.77
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[2-(3-methylphenoxy)ethyl]piperidine
CID 58946190
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
2-(3-methylphenoxy)-N-[(1-methylpiperidin-4-yl)methyl]ethanamine
CID 62659459
1-[6-(3-methylphenoxy)hexyl]pyrrolidine
CID 2057335
ethane;4-[2-(3-methylphenoxy)ethyl]morpholine
CID 143019407
2-[4-[3-(3-methylphenoxy)propyl]piperazin-1-yl]ethanol
CID 60669962
2-[2-[2-(3-methylphenoxy)ethyl]pyrrolidin-1-yl]ethanamine
CID 112518629
1-[3-(3-methylphenoxy)propyl]piperidin-4-ol
CID 39352208
1-(3-iodopropoxy)-3-methylbenzene
CID 64788353
1-hexadecoxy-3-methylbenzene
CID 154641790
1-methyl-3-pentadecoxybenzene
CID 154641822

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperazin-1-ium?
The IUPAC name of 1,4-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperazin-1-ium (CID 21333634) is 1,4-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperazin-1-ium.
What is the SMILES notation for 1,4-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperazin-1-ium?
The canonical SMILES for 1,4-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperazin-1-ium is Cc1cccc(OCC[N+]2(C)CCN(C)CC2)c1.
What is the InChIKey of 1,4-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperazin-1-ium?
The InChIKey is PSXKATIIGRCKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N2O/c1-14-5-4-6-15(13-14)18-12-11-17(3)9-7-16(2)8-10-17/h4-6,13H,7-12H2,1-3H3/q+1.
What are the key properties of 1,4-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperazin-1-ium?
1,4-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperazin-1-ium has a molecular weight of 249.38 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperazin-1-ium is sourced from PubChem (CID 21333634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).